Is your AI telling you anything you don't already know?
Date: Wed., Feb. 12, 2020
Time: 6pm - 8pm
Location: Le Meridien, 20 Sidney Street, Cambridge, MA
Registration: This event is free and there is no charge to become a BAGIM (Boston Area Group for Informatics and Modeling) member, however you must register to attend. Please register here.
A conversation with a senior chemist at a major pharmaceutical company went something like this: “I’ve never learnt anything from QSAR about a molecule that I didn’t already know”. Similar comments over the years suggest a relatively poor perception of algorithmic prediction in drug discovery. In recent years, modern machine learning has shown dramatic improvements in diverse fields, and has now been widely applied in molecular modeling. This raises a couple of questions: (i) Are these new methods actually better? (ii) Are they better enough such that we should care? I will argue that the evidence for the former is not as strong as commonly assumed, and that the latter should be more properly evaluated by how likely it is that machine learning ‘surprises’ us, i.e. produces results that we would not have expected either by intuition or the application of simple(r) methods. Through concrete examples from both our field and related disciplines, I will address whether we, or the machines, have actually learnt anything.
About OpenEye Scientific – OpenEye has built a reputation as a scientific leader in the field of molecular design based on two decades of delivering useful applications and programming toolkits. Our scientific approach has focused on the power of molecular 3D structure to inform and guide, in particular via the concept of shape similarity. We have changed industry perception of what is possible with the speed, robustness and scalability of our tools and have recently built these into a ground-up, cloud-native platform, Orion. Combining unlimited computation and storage with powerful tools for data sharing, visualization and analysis in an open development platform, Orion offers unprecedented capabilities for drug discovery and optimization. OpenEye Scientific is a privately held company headquartered in Santa Fe, New Mexico, with offices in Boston, Massachusetts, Cologne, Germany, Strasbourg, France and Tokyo, Japan. For further information on the company and its products, see www.eyesopen.com.
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